(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,4R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol
PubChem CID: 162971128
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,4R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C16H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSLKFRYNCINSDO-NRNVMAPKSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.474 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.555 |
| Compound Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2R,4R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5516366000000001 |
| Inchi | InChI=1S/C16H28O7/c1-15(2)7-4-9(18)16(15,3)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3/t7-,8-,9+,10-,11-,12+,13-,14+,16+/m1/s1 |
| Smiles | C[C@@]12[C@H](C[C@@H](C1(C)C)C[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Xanthioides (Plant) Rel Props:Source_db:cmaup_ingredients